GENERAL INFO

Title: 000083174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.831762250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9636 -0.0305 1.6511 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4584 -78.8010 -84.1767 -5.4251 7.0033 -2.4774

JOB |

Energies

Energy Value Units
SCF Done: -580.831743735 Eh
Zero-point correction 0.286835 Eh
Thermal correction to Energy 0.303265 Eh
Thermal correction to Enthalpy 0.304209 Eh
Thermal correction to Gibbs Free Energy 0.241274 Eh
Sum of electronic and zero-point Energies -580.544908 Eh
Sum of electronic and thermal Energies -580.528479 Eh
Sum of electronic and thermal Enthalpies -580.527535 Eh
Sum of electronic and thermal Free Energies -580.590469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9450 -0.0202 -1.6619 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7211 -78.5651 -84.3743 5.4844 7.0515 2.5374

Report data Creative Commons License
This HTML file Creative Commons License